LAMMPS (24 Dec 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:97)
  using 1 OpenMP thread(s) per MPI task
# Big colloid particles and small LJ particles

units		lj
atom_style	sphere
dimension	2

lattice		sq 0.1
Lattice spacing in x,y,z = 3.1622777 3.1622777 3.1622777
region		box block 0 60 0 60 -0.5 0.5
create_box	5 box
Created orthogonal box = (0.0000000 0.0000000 -1.5811388) to (189.73666 189.73666 1.5811388)
  2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 3600 atoms
  create_atoms CPU = 0.001 seconds

#Roughly equally partition atoms between types 1-4
set		group all type/fraction 2 0.500 23984
Setting atom values ...
  1768 settings made for type/fraction
set		group all type/fraction 3 0.333 43684
Setting atom values ...
  1255 settings made for type/fraction
set		group all type/fraction 4 0.250 87811
Setting atom values ...
  927 settings made for type/fraction

# remove two spheres of small particles and add large particles in the voids
region sphere1 sphere 60.0 60.0 0.0 30.0 units box
region sphere2 sphere 130.0 130.0 0.0 30.0 units box
delete_atoms  region sphere1
Deleted 289 atoms, new total = 3311
delete_atoms  region sphere2
Deleted 287 atoms, new total = 3024
create_atoms 5 single 60.0 60.0 0.0 units box
Created 1 atoms
  create_atoms CPU = 0.000 seconds
create_atoms 5 single 130.0 130.0 0.0 units box
Created 1 atoms
  create_atoms CPU = 0.000 seconds

set		type 1 mass 400
Setting atom values ...
  753 settings made for mass
set		type 2 mass 1
Setting atom values ...
  722 settings made for mass

velocity	all create 1.44 87287 loop geom

# multi neighbor and comm for efficiency

neighbor	1 multi #multi/old
neigh_modify	delay 0 collection/type 2 1*4 5
comm_modify     mode multi reduce/multi #multi/old

# colloid potential

pair_style	colloid 20.0
pair_coeff	* * 144.0 1.0 0.0 0.0 3.0
pair_coeff	1 5 75.4  1.0 0.0 20.0 14.0
pair_coeff	2 5 75.4  1.0 0.0 20.0 14.0
pair_coeff	3 5 75.4  1.0 0.0 20.0 14.0
pair_coeff	4 5 75.4  1.0 0.0 20.0 14.0
pair_coeff	5 5 39.5  1.0 20.0 20.0 30.0



fix		1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 	        mtk no pchain 0 tchain 1
fix		2 all enforce2d

#dump		1 all atom 1000 dump.colloid

#dump		2 all image 1000 image.*.jpg type type #		zoom 1.5 center d 0.5 0.5 0.5
#dump_modify	2 pad 5 adiam 1 5.0 adiam 2 1.5

#dump		3 all movie 1000 movie.mpg type type #		zoom 1.5 center d 0.5 0.5 0.5
#dump_modify	3 pad 5 adiam 1 5.0 adiam 2 1.5

thermo_style	custom step temp epair etotal press vol
thermo		1000

timestep	0.005

run		50000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 31
  ghost atom cutoff = 31
  binsize = 2, bins = 95 95 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair colloid, perpetual
      attributes: half, newton on
      pair build: half/multi/newton
      stencil: half/multi/2d
      bin: multi
Per MPI rank memory allocation (min/avg/max) = 4.327 | 4.329 | 4.330 Mbytes
Step Temp E_pair TotEng Press Volume 
       0         1.44            0    1.4395241        0.121        36000 
    1000    1.8856066  -0.15771717    1.7272663   0.13840578    42574.399 
    2000    1.8590154  -0.11436231    1.7440387  0.097150798    58590.688 
    3000    1.8956738 -0.090814176    1.8042332  0.075557943    77825.289 
    4000    1.9570462 -0.072505537    1.8838939  0.072824365    90931.708 
    5000    2.0376745 -0.083247829    1.9537533  0.068496975    90055.295 
    6000    2.0744887 -0.085395371    1.9884077    0.0821927    78070.648 
    7000    2.1002183  -0.11654617    1.9829781   0.10523249    63934.448 
    8000    2.0818325  -0.13271654     1.948428   0.11909162    52636.484 
    9000    2.0693987  -0.16404154    1.9046733   0.14702552    44539.609 
   10000    2.0667772  -0.19779488    1.8682993   0.17245383    38822.542 
   11000    2.0640582  -0.22114917     1.842227   0.18083079    34788.927 
   12000    2.0308462  -0.20353105    1.8266441   0.20640739    31706.009 
   13000    2.0395895  -0.24217765    1.7967378   0.21832952    29152.654 
   14000     2.030848   -0.2586169      1.77156   0.26577748     27068.89 
   15000    2.0222966  -0.27554585    1.7460825    0.2777169    25272.786 
   16000    2.0398867  -0.31547563     1.723737   0.27763622    23666.792 
   17000      2.03026  -0.32453791    1.7050512   0.28099246    22272.809 
   18000    2.0345512  -0.35026242    1.6836164   0.36600779    21023.172 
   19000    2.0242864  -0.35813231    1.6654851   0.33415432    19941.244 
   20000    2.0132465  -0.36563904    1.6469422     0.403365    18979.884 
   21000    2.0280384   -0.4075867    1.6197815   0.37205362    18152.487 
   22000    2.0206494  -0.40600336    1.6139782   0.42704594    17370.812 
   23000    2.0395761  -0.45083258    1.5880695   0.40276343    16700.427 
   24000     2.017203  -0.44930293    1.5672335   0.43867313     16161.79 
   25000    2.0191846   -0.4672218    1.5512955   0.47031215    15622.756 
   26000    2.0131624  -0.46436088    1.5481363   0.51717944    15141.645 
   27000    2.0322461  -0.50659994    1.5249745   0.49218933    14627.657 
   28000    2.0169304  -0.50555565    1.5107082   0.55547935    14186.079 
   29000     2.024656  -0.52258414    1.5014028   0.59125812     13759.99 
   30000    2.0153725  -0.53585947     1.478847   0.57235811    13384.355 
   31000    2.0163261  -0.56383766    1.4518221   0.58232057    13098.196 
   32000    2.0109673  -0.56784395    1.4424588   0.58282178    12831.934 
   33000    2.0099169  -0.57625621    1.4329964   0.65139601    12479.442 
   34000    2.0238152  -0.60189607    1.4212503   0.62659152    12210.628 
   35000    2.0359989  -0.62654733    1.4087787   0.67574446    11972.725 
   36000    2.0222689  -0.62880837    1.3927923   0.66602146    11690.049 
   37000    1.9982569  -0.62746376    1.3701328   0.71326589    11433.825 
   38000    1.9969836  -0.63975181    1.3565719   0.72799891    11285.497 
   39000    2.0071087  -0.65781805    1.3486274   0.79121297    11107.469 
   40000    2.0243046   -0.6881221    1.3355135   0.77519099    10943.846 
   41000    2.0351657  -0.70309175    1.3314014   0.68815156    10742.515 
   42000    2.0224788  -0.70975664    1.3120538   0.80484619    10505.657 
   43000    2.0123135  -0.70818545    1.3034631   0.84204556    10353.024 
   44000     1.999883  -0.70981202    1.2894101   0.94070546    10212.224 
   45000    2.0127291  -0.73338075    1.2786832   0.82095205    10109.959 
   46000    2.0109037  -0.75130029    1.2589389   0.88538358    9953.4822 
   47000    1.9879175  -0.73152019    1.2557404   0.92089629     9832.892 
   48000    2.0108204  -0.76655178    1.2436041   0.95379465    9633.6453 
   49000    1.9868193  -0.76613798    1.2200247   0.88790224    9504.2918 
   50000    2.0141467  -0.80029827    1.2131829    1.0064263    9346.3268 
Loop time of 6.98615 on 4 procs for 50000 steps with 3026 atoms

Performance: 3091831.080 tau/day, 7157.016 timesteps/s
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2795     | 2.5856     | 2.9414     |  17.4 | 37.01
Neigh   | 0.62273    | 0.70156    | 0.76736    |   7.4 | 10.04
Comm    | 1.0765     | 1.4945     | 1.8884     |  28.6 | 21.39
Output  | 0.00076496 | 0.0008953  | 0.0012832  |   0.0 |  0.01
Modify  | 1.718      | 1.7755     | 1.827      |   3.7 | 25.41
Other   |            | 0.4281     |            |       |  6.13

Nlocal:        756.500 ave         839 max         673 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:        292.500 ave         307 max         282 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:        6435.25 ave        7367 max        5493 min
Histogram: 1 0 0 1 0 0 1 0 0 1

Total # of neighbors = 25741
Ave neighs/atom = 8.5066094
Neighbor list builds = 4335
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:07
